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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL22976
CHEMBL22976
Compound Name
ChEMBL Synonyms 2,6-Dimethyl-Pyridine
Max Phase 0
Trade Names
Molecular Formula C7H9N

Additional synonyms for CHEMBL22976 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(C)n1
Standard InChI InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
Standard InChI Key OISVCGZHLKNMSJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL22976

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
107.2 107.0735 1.7 0 12.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.67 1.6 1.53 1 8 0.49

Structural Alerts

There are no structural alerts for CHEMBL22976

Compound Cross References

ChemSpider ChemSpider:OISVCGZHLKNMSJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL22976



ACToR 108-48-5
Brenda 146944
ChEBI 32548
ChemicalBook CB6852755
eMolecules 476017
EPA CompTox Dashboard DTXSID7051557
FDA SRS 15FQ5D0T3P
Human Metabolome Database HMDB0032972
IBM Patent System 2B05BCF80F673576161CF6BD8C84D534
Mcule MCULE-7437303122
MolPort MolPort-001-768-901
Nikkaji J5.078D
NMRShiftDB 20035464
PubChem 7937
PubChem: Thomson Pharma 15146427
SureChEMBL SCHEMBL9611
ZINC ZINC000000967330

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OISVCGZHLKNMSJ-UHFFFAOYSA-N spacer
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